Importance sampling and histogrammic representations of reactivity functions and product distributions in Monte Carlo quasiclassical trajectory calculations

M. B. Faist, James Muckerman, F. E. Schubert

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Abstract

The application of importance sampling as a variance reduction technique in Monte Carlo quasiclassical trajectory calculations is discussed. Two measures are proposed which quantify the quality of the importance sampling used, and indicate whether further improvements may be obtained by some other choice of importance sampling function. A general procedure for constructing standardized histogrammic representations of differential functions which integrate to the appropriate integral value obtained from a trajectory calculation is presented. Two criteria for "optimum" binning of these histogrammic representations of differential functions are suggested. These are (1) that each bin makes an equal contribution to the integral value, and (2) each bin has the same relative error. Numerical examples illustrating these sampling and binning concepts are provided.

Original languageEnglish
Pages (from-to)4087-4096
Number of pages10
JournalJournal of Chemical Physics
Volume69
Issue number9
Publication statusPublished - 1978

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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